Basic information
- CAS
118289-97-7- Standard SMILES
CC[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1- InChIKey
AYDXAULLCROVIT-HNNXBMFYSA-N- Molecular formula
- C18H17NO3
- Average molar mass
- 295.3 g/mol
- Monoisotopic mass
- 295.1208434
Names & identifiers
- Preferred name
- Indobufen, (S)-
- IUPAC
- (2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
- English name
- Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-α-ethyl-, (αS)-
- Molecular formula
- C18H17NO3
- Molecular weight
- 295.33
Names & synonyms
(S)-Indobufend-IndobufenIndobufen, (S)-(S)-(+)-IndobufenINDOBUFEN, D-118289-97-7S-INDOBUFENUNII-58LEO57GJB58LEO57GJB(+)-2-(P-(1-OXO-2-ISOINDOLINYL)PHENYL)BUTYRIC ACID(S)-2-(P-(1-OXO-2-ISOINDOLINYL)PHENYL)BUTYRIC ACIDBENZENEACETIC ACID, 4-(1,3-DIHYDRO-1-OXO-2H-ISOINDOL-2-YL)-.ALPHA.-ETHYL-, (S)-
Show more names
Indobuprofen Impurity 60Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-α-ethyl-, (αS)-
RefChem:148172BENZENEACETIC ACID, 4-(1,3-DIHYDRO-1-OXO-2H-ISOINDOL-2-YL)-ALPHA-ETHYL-, (S)-(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid(S)-2-(4-(1-oxoisoindolin-2-yl)phenyl)butanoic acidSCHEMBL29827345Q27261605
Database identifiers
- CAS
118289-97-7- PubChem CID
- 44562
- UNII
- 58LEO57GJB
- Nikkaji
- J282.998C
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 428
Physicochemical properties
- Boiling point
- 518.1 · 518.1±50.0 °C(Predicted)
- Density
- 1.275 · 1.275±0.06 g/cm3(Predicted)
- pka
- 4.39 · 4.39±0.10(Predicted)
- FDA UNII
- 58 LEO57GJB · 58LEO57GJB
Chemistry & industry
Suppliers10 total
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
深圳市恒丰万达医药科技有限公司13986652530 · [email protected]
上海合纯医药科技有限公司021-021-64502386 18017349250 · [email protected]
常州翔龙医药科技有限公司18661161657 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
广州市震霖医药科技有限公司020-18102736 13622807357 · [email protected]
广州奥司汀生物技术有限公司15918640830 13268843209 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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